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PUBCHEM-ZINC06885707

 MMsINC code: MMs03890088
Type: Neutral
Formula: C16H12ClN3S
SMILES:   Clc1ccc(cc1)\C=N\Nc1sc(cn1)-c1ccccc1
InChI:   InChI=1/C16H12ClN3S/c17-14-8-6-12(7-9-14)10-19-20-16-18-11-15(21-16)13-4-2-1-3-5-13/h1-11H,(H,18,20)/b19-10+

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Potential Energy
Epot(MMFF94)=74.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.812 g/mol  logS: -5.60775  SlogP: 4.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.1053e-07  Sterimol/B1: 2.17959  Sterimol/B2: 2.19041  Sterimol/B3: 3.93627
  Sterimol/B4: 4.26662  Sterimol/L: 19.7248 
 
 Surface and Volume Properties
  Accessible surface: 568.076  Positive charged surface: 275.129  Negative charged surface: 292.947  Volume: 288.5
  Hydrophobic surface: 495.91  Hydrophilic surface: 72.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.